(2S,4R)-4-amino-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 558700
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H26N4O3/c1-10(2)20-16(23)15-8-12(19)9-22(15)18(24)13-7-11-5-4-6-14(11)21-17(13)25-3/h7,10,12,15H,4-6,8-9,19H2,1-3H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: RRSKSRJLFAAUGC-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5369396
• LogD (pH = 7.4): -1.3343563
• Log P: 0.40322766
• 摩尔折射率: 94.2396 cm^3
• 极化性: 36.199184 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.08
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4